Theoretical modeling and experimental studies on N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine

Tanak H., Ersahin F., Köysal Y., Ağar E., Isik S., Yavuz M.

JOURNAL OF MOLECULAR MODELING, cilt.15, sa.10, ss.1281-1290, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 15 Sayı: 10
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1007/s00894-009-0492-3
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1281-1290
  • Anahtar Kelimeler: Density functional theory, Hartree-Fock, Electronic absorption spectra, Molecular electrostatic potential, Schiff base, Vibrational assignment, DENSITY-FUNCTIONAL-THEORY, SCHIFF-BASES, HARTREE-FOCK, EQUILIBRIUM GEOMETRIES, EXCITATION-ENERGIES, SOLID-STATE, TAUTOMERISM, APPROXIMATION, POTENTIALS, COMPLEXES
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The Schiff base compound, N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine, has been -synthesized and characterized by IR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. Calculated results show that density functional theory (DFT) at B3LYP/6-31G(d) level can well reproduce the structure of the title compound. To investigate the solvent effect for the atomic charge distributions of the title compound, self-consistent reaction field theory with Onsager reaction field model was used. In addition, DFT calculations of the title compound, molecular electrostatic potential and thermodynamic properties were performed at B3LYP/6-31G(d) level of theory.